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Information card for entry 1503691
Preview
| Coordinates | 1503691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H34 O4 |
|---|---|
| Calculated formula | C21 H34 O4 |
| SMILES | O[C@@]12[C@@]3([C@](CC[C@@H]2[C@@]2([C@@]4([C@H](O)C1)C[C@H]4CC2)C)([C@H](CC3)[C@H](O)C)C)O |
| Title of publication | Vladimuliecins A and B: cytotoxic pentacyclic pregnanols from Vladimiria muliensis. |
| Authors of publication | Chen, Jian-Jun; Li, Zheng-Ming; Gao, Kun; Chang, Jin; Yao, Xiao-Jun |
| Journal of publication | Journal of natural products |
| Year of publication | 2009 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 1128 - 1132 |
| a | 17.854 ± 0.01 Å |
| b | 7.164 ± 0.004 Å |
| c | 16.135 ± 0.008 Å |
| α | 90° |
| β | 107.171 ± 0.013° |
| γ | 90° |
| Cell volume | 1971.8 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.783 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503691.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503691.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503691.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503691.cif |
| 38990 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503691 via cif-deposit CGI script. |
1503691.cif |
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Users of the data should acknowledge the original authors of the
structural data.